GENERAL INFO

Title: 000275283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O9
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1487.35226880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1376 -1.7372 -0.0284 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8834 -160.0499 -173.1326 -2.1215 0.0588 7.5692

JOB |

Energies

Energy Value Units
SCF Done: -1487.35226878 Eh
Zero-point correction 0.372398 Eh
Thermal correction to Energy 0.402358 Eh
Thermal correction to Enthalpy 0.403302 Eh
Thermal correction to Gibbs Free Energy 0.308035 Eh
Sum of electronic and zero-point Energies -1486.979870 Eh
Sum of electronic and thermal Energies -1486.949911 Eh
Sum of electronic and thermal Enthalpies -1486.948966 Eh
Sum of electronic and thermal Free Energies -1487.044234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0867 -1.6509 -0.5522 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9131 -156.5653 -176.1927 -0.0576 -3.1014 -1.7014

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